3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid

C18H16Br2N2O4S — CID 3271845

IUPAC3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H16Br2N2O4S/c1-2-10-3-5-12(6-4-10)26-9-15(23)21-18(27)22-16-13(17(24)25)7-11(19)8-14(16)20/h3-8H,2,9H2,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyAGTYALGRYOEZHX-UHFFFAOYSA-N
MW516.21 g/mol
LogP4.36
Rot. Bonds6

About 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid

3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid (PubChem CID 3271845) has the molecular formula C18H16Br2N2O4S and a molecular weight of 516.21 g/mol. Its IUPAC name is 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid
PubChem CID3271845
Molecular FormulaC18H16Br2N2O4S
Molecular Weight516.21 g/mol
Exact Mass513.92
IUPAC Name3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H16Br2N2O4S/c1-2-10-3-5-12(6-4-10)26-9-15(23)21-18(27)22-16-13(17(24)25)7-11(19)8-14(16)20/h3-8H,2,9H2,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyAGTYALGRYOEZHX-UHFFFAOYSA-N
XLogP4.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.21
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271843
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4514200
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide
CID 4307486
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 29334504
3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3269707
3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 3262482
2-(4-bromophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 21212223

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid (CID 3271845) is 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid is CCc1ccc(OCC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The InChIKey is AGTYALGRYOEZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N2O4S/c1-2-10-3-5-12(6-4-10)26-9-15(23)21-18(27)22-16-13(17(24)25)7-11(19)8-14(16)20/h3-8H,2,9H2,1H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid?
3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid has a molecular weight of 516.21 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 3271845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).